3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine

C18H10F2N2O2S — CID 70067206

IUPAC3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine
SMILESO=S(=O)(c1ccccc1)c1ccc(C#Cc2ccc(F)cc2F)nn1
InChIInChI=1S/C18H10F2N2O2S/c19-14-8-6-13(17(20)12-14)7-9-15-10-11-18(22-21-15)25(23,24)16-4-2-1-3-5-16/h1-6,8,10-12H
InChIKeyKXMUNTJGSPSAAW-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.99
Rot. Bonds2

About 3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine

3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine (PubChem CID 70067206) has the molecular formula C18H10F2N2O2S and a molecular weight of 356.35 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine
PubChem CID70067206
Molecular FormulaC18H10F2N2O2S
Molecular Weight356.35 g/mol
Exact Mass356.04
IUPAC Name3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine
SMILESO=S(=O)(c1ccccc1)c1ccc(C#Cc2ccc(F)cc2F)nn1
InChIInChI=1S/C18H10F2N2O2S/c19-14-8-6-13(17(20)12-14)7-9-15-10-11-18(22-21-15)25(23,24)16-4-2-1-3-5-16/h1-6,8,10-12H
InChIKeyKXMUNTJGSPSAAW-UHFFFAOYSA-N
XLogP2.99
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine?
The IUPAC name of 3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine (CID 70067206) is 3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine.
What is the SMILES notation for 3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine?
The canonical SMILES for 3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine is O=S(=O)(c1ccccc1)c1ccc(C#Cc2ccc(F)cc2F)nn1.
What is the InChIKey of 3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine?
The InChIKey is KXMUNTJGSPSAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F2N2O2S/c19-14-8-6-13(17(20)12-14)7-9-15-10-11-18(22-21-15)25(23,24)16-4-2-1-3-5-16/h1-6,8,10-12H.
What are the key properties of 3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine?
3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine has a molecular weight of 356.35 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-[2-(2,4-difluorophenyl)ethynyl]pyridazine is sourced from PubChem (CID 70067206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).